The 2d electrostatic example solves the 2d Laplace equation in the rectangle X0 < x < X0 + LX, Y0 < y < Y0 + LY, with (X0,Y0) = (1.0,2.0) m and (LX,LY) = (1.25,2.3) m. The computational grid is 26 x ...

Electrostatic potentials are important information for our understanding of biomolecular functions as well as for protein engineering and drug design. Typically, electrostatic potentials around ...

This repository is a collection of scripts to facilitate running explicit solvent Molecular Dynamics (MD) simulations on small organic molecules for the purpose of calculating Ensemble Steric and ...